(2S)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)propanoic acid

• ChemBase ID: 132703
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: C[C@@H](C(=O)O)NC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O5/c1-9(12(17)18)15-11(16)7-14-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1
• InChIKey: CCIBGDNXMPNUHL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)propanoic acid
• Synonyms: Z-Gly-Ala

Database IDs

• CAS Number: 3079-63-8
• EC Number: 221-370-1
• MDL Number: MFCD00037239
• PubChem SID: 24892991; 162226980
• PubChem CID: 6994034

CALCULATED PROPERTIES

• Acid pKa: 3.4931016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5196893
• LogD (pH = 7.4): -2.898818
• Log P: 0.4786163
• Molar Refractivity: 68.9808 cm^3
• Polarizability: 26.947578 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C